MMsINC Database Search


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MMsINC code: MMs01903549

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1[nH]nc(c1)C)CCCC

InChI:

InChI=1/C17H19N5O2/c1-3-4-9-22-14-8-6-5-7-12(14)15(17(22)24)20-21-16(23)13-10-11(2)18-19-13/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)(H,21,23)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8396 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.02844	SlogP: 1.99892	Reactive groups: 0

Topological Properties
Globularity: 0.0268015	Sterimol/B1: 2.19565	Sterimol/B2: 3.35153	Sterimol/B3: 4.58711
Sterimol/B4: 6.8216	Sterimol/L: 19.4926

Surface and Volume Properties
Accessible surface: 596.738	Positive charged surface: 353.722	Negative charged surface: 243.016	Volume: 309.875
Hydrophobic surface: 411.488	Hydrophilic surface: 185.25

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.